CAS RN: 1218791-13-9
4-(Benzyloxycarbonylamino)-2-fluorophenylboronic acid, pinacol ester
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- Product code: starshine_CAS1218791-13-9
- Purity/Analytical Methods: >99.0%
1218791-13-9 / benzyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Basic Information
CAS
1218791-13-9
Multi CAS
No
Molecular Formula
C20H23BFNO4
Molecular Weight
371.200000
Exact Mass
371.170417
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)NC(=O)OCC3=CC=CC=C3)F
InChI
InChI=1S/C20H23BFNO4/c1-19(2)20(3,4)27-21(26-19)16-11-10-15(12-17(16)22)23-18(24)25-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,23,24)
InChIKey
XPCYDSDRORRCFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.37
TPSA
56.79
LogP / Solubility
WLOGP
3.87
MLOGP
3.43
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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